4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide

C12H16BrN3O2 — CID 63237164

IUPAC4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCOCCN(CCC#N)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H16BrN3O2/c1-15-9-10(13)8-11(15)12(17)16(5-3-4-14)6-7-18-2/h8-9H,3,5-7H2,1-2H3
InChIKeyBGUACTBGAYNVNZ-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.79
Rot. Bonds6

About 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 63237164) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
PubChem CID63237164
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCOCCN(CCC#N)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C12H16BrN3O2/c1-15-9-10(13)8-11(15)12(17)16(5-3-4-14)6-7-18-2/h8-9H,3,5-7H2,1-2H3
InChIKeyBGUACTBGAYNVNZ-UHFFFAOYSA-N
XLogP1.79
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63284940
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63286185
4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide
CID 60701981
4-bromo-N-(2-methoxyethyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 60700789
4-bromo-N-(2-methoxyethyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 60955229
5-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 63237207
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 63237307
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115772438
N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 63237259
5-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2-(methylamino)pyridine-3-carboxamide
CID 63289968
4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 82772600

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide (CID 63237164) is 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide is COCCN(CCC#N)C(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is BGUACTBGAYNVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-15-9-10(13)8-11(15)12(17)16(5-3-4-14)6-7-18-2/h8-9H,3,5-7H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 63237164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).